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This study focused on investigation of the tautomeric properties of nitroguanidine (NQ), an energetic material, using theoretical approaches for NQ in both the gas phase and in aqueous solution. Density functional method (M062X) was used to estimate physical and chemical properties of NQ tautomers. Two different solvent models (CPCM and PCM) and two basis sets (6-31G(d,p) and 6-31 + G(d,p)) were utilized...
This study focuses on elucidating the stable forms of a new energetic material that is a member of the class of insensitive munitions (IM), 5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one (NTO), including its tautomers, and anions. The geometry and properties of all compounds were calculated using density functional theory (M06-2X) and MP2 quantum chemical approaches. Calculations were carried out in the...
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